1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine

C26H31N3O — CID 56665001

IUPAC1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine
SMILESCc1ccc(CNC(c2nc(-c3ccccc3)c(N3CCCCC3)o2)C2CC2)cc1
InChIInChI=1S/C26H31N3O/c1-19-10-12-20(13-11-19)18-27-23(22-14-15-22)25-28-24(21-8-4-2-5-9-21)26(30-25)29-16-6-3-7-17-29/h2,4-5,8-13,22-23,27H,3,6-7,14-18H2,1H3
InChIKeyXYLAVNSJDCELRJ-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.88
Rot. Bonds7

About 1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine

1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine (PubChem CID 56665001) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine
PubChem CID56665001
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine
SMILESCc1ccc(CNC(c2nc(-c3ccccc3)c(N3CCCCC3)o2)C2CC2)cc1
InChIInChI=1S/C26H31N3O/c1-19-10-12-20(13-11-19)18-27-23(22-14-15-22)25-28-24(21-8-4-2-5-9-21)26(30-25)29-16-6-3-7-17-29/h2,4-5,8-13,22-23,27H,3,6-7,14-18H2,1H3
InChIKeyXYLAVNSJDCELRJ-UHFFFAOYSA-N
XLogP5.88
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine?
The IUPAC name of 1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine (CID 56665001) is 1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine.
What is the SMILES notation for 1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine?
The canonical SMILES for 1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine is Cc1ccc(CNC(c2nc(-c3ccccc3)c(N3CCCCC3)o2)C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine?
The InChIKey is XYLAVNSJDCELRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-19-10-12-20(13-11-19)18-27-23(22-14-15-22)25-28-24(21-8-4-2-5-9-21)26(30-25)29-16-6-3-7-17-29/h2,4-5,8-13,22-23,27H,3,6-7,14-18H2,1H3.
What are the key properties of 1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine?
1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine has a molecular weight of 401.55 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine is sourced from PubChem (CID 56665001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).